Inheritance diagram for WannierMinimizerFD:

Classes
struct	Edge
	An edge of the k-mesh involved in the finite difference formula. More...

Public Member Functions
	WannierMinimizerFD (const Everything &e, const Wannier &wannier)

void	initialize (int iSpin)
	Prepare for minimization of spin channel iSpin.

double	getOmega (bool grad)

double	getOmegaI (bool grad)

WannierGradient	precondition (const WannierGradient &grad)

Public Member Functions inherited from WannierMinimizer
	WannierMinimizer (const Everything &e, const Wannier &wannier, bool needSuperOverride=false)

void	initTransformDependent ()

void	saveMLWF ()

void	saveMLWF (int iSpin)

void	step (const WannierGradient &grad, double alpha)
	Move the state in parameter space along direction dir with scale alpha.

double	compute (WannierGradient grad, WannierGradient Kgrad)
	Returns the objective function at the current state and store the gradient in grad and preconditioned gradient in Kgrad, if non-null.

void	constrain (WannierGradient &grad)
	Constrain search directions to the space of free directions for minimize.

bool	report (int iter)

double	sync (double x) const
	All processes minimize together; make sure scalars are in sync to round-off error.

Public Member Functions inherited from Minimizable< WannierGradient >
virtual double	safeStepSize (const WannierGradient &dir) const
	Override to return maximum safe step size along a given direction. Steps can be arbitrarily large by default.

double	minimize (const MinimizeParams &params)
	Minimize this objective function with algorithm controlled by params and return the minimized value.

void	fdTest (const MinimizeParams &params)

Public Attributes
std::vector< std::vector< Edge > >	edges

matrix	kHelmholtzInv

Additional Inherited Members
Protected Member Functions inherited from WannierMinimizer
bool	isMine (size_t ik) const

int	whose (size_t ik) const

bool	isMine_q (int ik, int iSpin) const

int	whose_q (int ik, int iSpin) const

ColumnBundle	getWfns (const Kpoint &kpoint, int iSpin) const
	Get the wavefunctions for a particular k-point in the common basis.

void	axpyWfns (double alpha, const matrix &A, const Kpoint &kpoint, int iSpin, ColumnBundle &result) const
	Like getWfns, but accumulate instead of setting, and with optional transformation matrix: result += alpha * wfns * A.

void	axpyWfns_grad (double alpha, matrix &Omega_A, const Kpoint &kpoint, int iSpin, const ColumnBundle &Omega_result) const
	Gradient propagation corresponding to axpyWfns: from dOmega/d(result) to dOmega/dA.

ColumnBundle	trialWfns (const Kpoint &kpoint) const
	Get the trial wavefunctions (hydrogenic, atomic or numerical orbitals) for the group of centers in the common basis.

matrix	overlap (const ColumnBundle &C1, const ColumnBundle &C2) const

void	dumpMatrix (const matrix &H, string varName, bool realPartOnly, int iSpin) const

Static Protected Member Functions inherited from WannierMinimizer
static matrix	fixUnitary (const matrix &U)

Protected Attributes inherited from WannierMinimizer
const Everything &	e

const Wannier &	wannier

const std::vector< matrix3< int > > &	sym

int	nCenters

int	nFrozen

int	nBands
	number of Wannier centers (total and frozen) and source bands

int	nSpins

int	qCount
	number of spins, and number of states per spin

int	nSpinor
	number of spinor components

std::vector< double >	rSqExpect
	Expectation values for r^2 per center in current group.

std::vector< vector3<> >	rExpect
	Expectation values for r per center in current group.

std::vector< bool >	pinned

std::vector< vector3<> >	rPinned
	Whether centers are pinned or free.

bool	needSuper
	Where centers are pinned to (if they are)

GridInfo	gInfoSuper

Basis	basisSuper

QuantumNumber	qnumSuper

std::map< vector3< int >, double >	iCellMap

std::map< vector3< int >, double >	phononCellMap

int	nPhononModes

std::vector< KmeshEntry >	kMesh
	k-point mesh with FD formula

std::set< Kpoint >	kpoints
	list of all k-points that will be in use (including those in FD formulae)

std::shared_ptr< ColumnBundleTransform::BasisWrapper >	basisWrapper

std::shared_ptr< ColumnBundleTransform::BasisWrapper >	basisSuperWrapper
	look-up tables for initializing transforms

std::map< Kpoint, std::shared_ptr< ColumnBundleTransform > >	transformMap

std::map< Kpoint, std::shared_ptr< ColumnBundleTransform > >	transformMapSuper
	wave-function transforms for each k-point to the common bases

Basis	basis
	common basis (with indexing into full G-space)

TaskDivision	kDivision

size_t	ikStart

size_t	ikStop

std::vector< ColumnBundle >	Cother

std::map< Kpoint, std::shared_ptr< ColumnBundle > >	numericalOrbitals

Member Function Documentation

double WannierMinimizerFD::getOmega ( bool grad )

virtual

Return Omega and set rExpect and rSqExpect. If grad=true, set Omega_U in the KMeshEntry array. Note base class handles computing U and propagating gradients. At input, U will be available on all processes and Omega_U will be zero. Base class will accumulate Omega_U across processes on return.

Implements WannierMinimizer.

The documentation for this class was generated from the following file:

wannier/WannierMinimizerFD.h

Classes

Public Member Functions

Public Attributes

Additional Inherited Members

Member Function Documentation